#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:09:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180378 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/47/7204763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7204763
loop_
_publ_author_name
'Afzaal, Mohammad'
'Ellwood, Katie'
'Pickett, Nigel L.'
'O'Brien, Paul'
'Raftery, Jim'
'Waters, John'
_publ_section_title
;
 Growth of lead chalcogenide thin films using single-source precursors
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1310
_journal_paper_doi               10.1039/b313063k
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'C44 H88 N4 Pb2 S8'
_chemical_formula_weight         1344.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.510(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4819(14)
_cell_length_b                   9.9772(9)
_cell_length_c                   36.422(3)
_cell_measurement_reflns_used    5207
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.43
_cell_volume                     5577.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            30992
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    6.361
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.602
_refine_diff_density_min         -4.688
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         11444
_refine_ls_number_restraints     756
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0583P)²+29.7454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                8743
_reflns_number_total             11444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b313063k.txt
_cod_data_source_block           s1144abs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5577.7(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7204763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.24100(2) 0.20275(4) 0.236569(10) 0.01476(11) Uani 1 1 d U . .
S1 S 0.33109(16) 0.3388(3) 0.18515(7) 0.0184(5) Uani 1 1 d U . .
S2 S 0.38702(16) 0.3398(3) 0.26650(7) 0.0166(5) Uani 1 1 d U . .
S3 S 0.14054(16) 0.4218(2) 0.24664(7) 0.0157(5) Uani 1 1 d U . .
S4 S 0.18847(16) 0.2357(3) 0.31042(7) 0.0179(5) Uani 1 1 d U . .
N1 N 0.4768(5) 0.4543(8) 0.2172(2) 0.0144(16) Uani 1 1 d U . .
N2 N 0.0704(5) 0.4308(8) 0.3093(2) 0.0178(17) Uani 1 1 d U . .
C1 C 0.4052(6) 0.3852(10) 0.2222(3) 0.0158(19) Uani 1 1 d U . .
C2 C 0.4926(6) 0.5019(10) 0.1806(3) 0.017(2) Uani 1 1 d U . .
H2A H 0.5226 0.5896 0.1833 0.020 Uiso 1 1 calc R . .
H2B H 0.4360 0.5153 0.1650 0.020 Uiso 1 1 calc R . .
C3 C 0.5476(6) 0.4046(11) 0.1612(3) 0.018(2) Uani 1 1 d U . .
H3A H 0.6060 0.3961 0.1759 0.022 Uiso 1 1 calc R . .
H3B H 0.5198 0.3150 0.1600 0.022 Uiso 1 1 calc R . .
C4 C 0.5575(7) 0.4515(11) 0.1225(3) 0.022(2) Uani 1 1 d U . .
H4A H 0.5809 0.5440 0.1239 0.026 Uiso 1 1 calc R . .
H4B H 0.4992 0.4543 0.1076 0.026 Uiso 1 1 calc R . .
C5 C 0.6178(8) 0.3625(12) 0.1023(3) 0.028(2) Uani 1 1 d U . .
H5A H 0.6211 0.4005 0.0774 0.034 Uiso 1 1 calc R . .
H5B H 0.6772 0.3647 0.1162 0.034 Uiso 1 1 calc R . .
C6 C 0.5880(9) 0.2179(13) 0.0980(4) 0.042(3) Uani 1 1 d U . .
H6A H 0.5937 0.1750 0.1224 0.062 Uiso 1 1 calc R . .
H6B H 0.6241 0.1702 0.0821 0.062 Uiso 1 1 calc R . .
H6C H 0.5270 0.2152 0.0868 0.062 Uiso 1 1 calc R . .
C7 C 0.5413(6) 0.4947(10) 0.2481(3) 0.017(2) Uani 1 1 d U . .
H7A H 0.5992 0.5011 0.2396 0.020 Uiso 1 1 calc R . .
H7B H 0.5447 0.4255 0.2678 0.020 Uiso 1 1 calc R . .
C8 C 0.5184(6) 0.6295(10) 0.2642(3) 0.017(2) Uani 1 1 d U . .
H8A H 0.5091 0.6962 0.2440 0.021 Uiso 1 1 calc R . .
H8B H 0.4629 0.6203 0.2748 0.021 Uiso 1 1 calc R . .
C9 C 0.5883(6) 0.6817(11) 0.2942(3) 0.021(2) Uani 1 1 d U . .
H9A H 0.6400 0.7073 0.2824 0.025 Uiso 1 1 calc R . .
H9B H 0.5662 0.7638 0.3050 0.025 Uiso 1 1 calc R . .
C10 C 0.6169(7) 0.5833(11) 0.3253(3) 0.022(2) Uani 1 1 d U . .
H10A H 0.5647 0.5482 0.3352 0.026 Uiso 1 1 calc R . .
H10B H 0.6470 0.5066 0.3153 0.026 Uiso 1 1 calc R . .
C11 C 0.6767(8) 0.6462(13) 0.3564(3) 0.038(3) Uani 1 1 d U . .
H11A H 0.7279 0.6828 0.3467 0.057 Uiso 1 1 calc R . .
H11B H 0.6952 0.5783 0.3752 0.057 Uiso 1 1 calc R . .
H11C H 0.6460 0.7185 0.3674 0.057 Uiso 1 1 calc R . .
C12 C 0.1287(6) 0.3667(10) 0.2913(3) 0.015(2) Uiso 1 1 d U . .
C13 C 0.0194(7) 0.5461(11) 0.2941(3) 0.022(2) Uani 1 1 d U . .
H13A H 0.0521 0.5932 0.2764 0.026 Uiso 1 1 calc R . .
H13B H 0.0122 0.6091 0.3145 0.026 Uiso 1 1 calc R . .
C14 C -0.0700(6) 0.5088(10) 0.2746(3) 0.020(2) Uani 1 1 d U . .
H14A H -0.0633 0.4449 0.2543 0.024 Uiso 1 1 calc R . .
H14B H -0.1037 0.4637 0.2923 0.024 Uiso 1 1 calc R . .
C15 C -0.1197(6) 0.6305(10) 0.2587(3) 0.020(2) Uani 1 1 d U . .
H15A H -0.1220 0.6968 0.2788 0.024 Uiso 1 1 calc R . .
H15B H -0.0872 0.6719 0.2399 0.024 Uiso 1 1 calc R . .
C16 C -0.2115(7) 0.6019(10) 0.2410(3) 0.022(2) Uani 1 1 d U . .
H16A H -0.2453 0.5661 0.2601 0.026 Uiso 1 1 calc R . .
H16B H -0.2098 0.5320 0.2218 0.026 Uiso 1 1 calc R . .
C17 C -0.2581(7) 0.7259(11) 0.2232(3) 0.027(2) Uani 1 1 d U . .
H17A H -0.2626 0.7940 0.2423 0.040 Uiso 1 1 calc R . .
H17B H -0.3166 0.7008 0.2117 0.040 Uiso 1 1 calc R . .
H17C H -0.2249 0.7622 0.2044 0.040 Uiso 1 1 calc R . .
C18 C 0.0501(6) 0.3816(11) 0.3455(3) 0.019(2) Uani 1 1 d U . .
H18A H 0.0560 0.2828 0.3461 0.023 Uiso 1 1 calc R . .
H18B H -0.0114 0.4033 0.3478 0.023 Uiso 1 1 calc R . .
C19 C 0.1068(7) 0.4388(11) 0.3784(3) 0.023(2) Uani 1 1 d U . .
H19A H 0.1077 0.5377 0.3763 0.028 Uiso 1 1 calc R . .
H19B H 0.1671 0.4057 0.3786 0.028 Uiso 1 1 calc R . .
C20 C 0.0735(7) 0.3994(11) 0.4142(3) 0.021(2) Uani 1 1 d U . .
H20A H 0.0165 0.4435 0.4149 0.026 Uiso 1 1 calc R . .
H20B H 0.0633 0.3014 0.4137 0.026 Uiso 1 1 calc R . .
C21 C 0.1314(8) 0.4330(13) 0.4496(3) 0.031(3) Uani 1 1 d U . .
H21A H 0.1390 0.5314 0.4513 0.037 Uiso 1 1 calc R . .
H21B H 0.1895 0.3925 0.4489 0.037 Uiso 1 1 calc R . .
C22 C 0.0951(8) 0.3834(13) 0.4837(3) 0.035(3) Uani 1 1 d U . .
H22A H 0.0378 0.4239 0.4848 0.052 Uiso 1 1 calc R . .
H22B H 0.1347 0.4086 0.5059 0.052 Uiso 1 1 calc R . .
H22C H 0.0893 0.2856 0.4826 0.052 Uiso 1 1 calc R . .
Pb2 Pb 0.35378(2) 0.45524(4) 0.363761(10) 0.01842(11) Uani 1 1 d U . .
S5 S 0.39443(16) 0.7173(3) 0.34155(7) 0.0182(5) Uani 1 1 d U . .
S6 S 0.30135(16) 0.6522(3) 0.40617(7) 0.0179(5) Uani 1 1 d U . .
S7 S 0.51354(16) 0.4619(3) 0.40180(7) 0.0199(5) Uani 1 1 d U . .
S8 S 0.37462(17) 0.3051(3) 0.43203(7) 0.0224(6) Uani 1 1 d U . .
N3 N 0.3381(5) 0.8980(8) 0.3860(2) 0.0136(16) Uani 1 1 d U . .
N4 N 0.5408(5) 0.3159(8) 0.4625(2) 0.0166(16) Uani 1 1 d U . .
C23 C 0.3464(6) 0.7680(10) 0.3783(3) 0.0145(17) Uani 1 1 d U . .
C24 C 0.3684(6) 1.0021(11) 0.3616(3) 0.016(2) Uiso 1 1 d U . .
H24A H 0.3369 1.0867 0.3649 0.019 Uiso 1 1 calc R . .
H24B H 0.3538 0.9737 0.3355 0.019 Uiso 1 1 calc R . .
C25 C 0.4669(6) 1.0281(10) 0.3696(3) 0.018(2) Uani 1 1 d U . .
H25A H 0.4807 1.0734 0.3938 0.022 Uiso 1 1 calc R . .
H25B H 0.4988 0.9419 0.3707 0.022 Uiso 1 1 calc R . .
C26 C 0.4951(7) 1.1154(11) 0.3393(3) 0.022(2) Uani 1 1 d U . .
H26A H 0.4575 1.1959 0.3363 0.026 Uiso 1 1 calc R . .
H26B H 0.4866 1.0652 0.3156 0.026 Uiso 1 1 calc R . .
C27 C 0.5898(7) 1.1597(10) 0.3470(3) 0.021(2) Uani 1 1 d U . .
H27A H 0.6042 1.2130 0.3257 0.026 Uiso 1 1 calc R . .
H27B H 0.5966 1.2188 0.3690 0.026 Uiso 1 1 calc R . .
C28 C 0.6539(7) 1.0457(13) 0.3537(3) 0.032(3) Uani 1 1 d U . .
H28A H 0.6471 1.0019 0.3772 0.047 Uiso 1 1 calc R . .
H28B H 0.7134 1.0806 0.3547 0.047 Uiso 1 1 calc R . .
H28C H 0.6430 0.9806 0.3335 0.047 Uiso 1 1 calc R . .
C29 C 0.3023(6) 0.9502(10) 0.4187(3) 0.019(2) Uani 1 1 d U . .
H29A H 0.3373 1.0283 0.4286 0.023 Uiso 1 1 calc R . .
H29B H 0.3072 0.8803 0.4381 0.023 Uiso 1 1 calc R . .
C30 C 0.2083(7) 0.9919(11) 0.4100(3) 0.023(2) Uani 1 1 d U . .
H30A H 0.1739 0.9152 0.3988 0.027 Uiso 1 1 calc R . .
H30B H 0.2039 1.0653 0.3916 0.027 Uiso 1 1 calc R . .
C31 C 0.1695(8) 1.0390(12) 0.4441(3) 0.029(2) Uani 1 1 d U B .
H31A H 0.2085 1.1074 0.4571 0.035 Uiso 1 1 calc R . .
H31B H 0.1128 1.0826 0.4359 0.035 Uiso 1 1 calc R . .
C32 C 0.1553(9) 0.9286(16) 0.4715(4) 0.054(4) Uani 1 1 d U . .
H32A H 0.2112 0.8795 0.4767 0.065 Uiso 1 1 calc R A 1
H32B H 0.1459 0.9737 0.4949 0.065 Uiso 1 1 calc R A 1
C33 C 0.0959(17) 0.840(3) 0.4652(7) 0.045(6) Uani 0.54(2) 1 d PU B 1
H33A H 0.0989 0.7788 0.4863 0.067 Uiso 0.54(2) 1 calc PR B 1
H33B H 0.1042 0.7901 0.4429 0.067 Uiso 0.54(2) 1 calc PR B 1
H33C H 0.0388 0.8842 0.4617 0.067 Uiso 0.54(2) 1 calc PR B 1
C33B C 0.0802(16) 0.951(3) 0.4939(7) 0.035(7) Uani 0.46(2) 1 d PU B 2
H33D H 0.0773 0.8759 0.5111 0.053 Uiso 0.46(2) 1 calc PR B 2
H33E H 0.0254 0.9561 0.4771 0.053 Uiso 0.46(2) 1 calc PR B 2
H33F H 0.0894 1.0346 0.5079 0.053 Uiso 0.46(2) 1 calc PR B 2
C34 C 0.4825(7) 0.3555(10) 0.4352(3) 0.021(2) Uani 1 1 d U . .
C35 C 0.6293(7) 0.3668(11) 0.4678(3) 0.022(2) Uani 1 1 d U . .
H35A H 0.6512 0.3666 0.4946 0.027 Uiso 1 1 calc R . .
H35B H 0.6293 0.4607 0.4590 0.027 Uiso 1 1 calc R . .
C36 C 0.6907(6) 0.2837(12) 0.4472(3) 0.023(2) Uani 1 1 d U . .
H36A H 0.6931 0.1908 0.4568 0.027 Uiso 1 1 calc R . .
H36B H 0.6677 0.2806 0.4206 0.027 Uiso 1 1 calc R . .
C37 C 0.7827(7) 0.3427(12) 0.4518(3) 0.029(2) Uani 1 1 d U . .
H37A H 0.7791 0.4397 0.4462 0.034 Uiso 1 1 calc R . .
H37B H 0.8091 0.3322 0.4779 0.034 Uiso 1 1 calc R . .
C38 C 0.8415(7) 0.2756(13) 0.4267(3) 0.035(3) Uani 1 1 d U . .
H38A H 0.9030 0.2948 0.4363 0.042 Uiso 1 1 calc R . .
H38B H 0.8331 0.1773 0.4275 0.042 Uiso 1 1 calc R . .
C39 C 0.8238(8) 0.3220(12) 0.3868(3) 0.034(3) Uani 1 1 d U . .
H39A H 0.7636 0.3004 0.3768 0.051 Uiso 1 1 calc R . .
H39B H 0.8638 0.2765 0.3721 0.051 Uiso 1 1 calc R . .
H39C H 0.8327 0.4191 0.3857 0.051 Uiso 1 1 calc R . .
C40 C 0.5176(7) 0.2203(11) 0.4904(3) 0.024(2) Uani 1 1 d U . .
H40A H 0.5688 0.1632 0.4987 0.028 Uiso 1 1 calc R . .
H40B H 0.4702 0.1613 0.4789 0.028 Uiso 1 1 calc R . .
C41 C 0.4880(8) 0.2903(11) 0.5242(3) 0.025(2) Uani 1 1 d U . .
H41A H 0.5365 0.3448 0.5368 0.030 Uiso 1 1 calc R . .
H41B H 0.4389 0.3514 0.5159 0.030 Uiso 1 1 calc R . .
C42 C 0.4594(7) 0.1890(11) 0.5513(3) 0.024(2) Uani 1 1 d U . .
H42A H 0.5042 0.1180 0.5555 0.029 Uiso 1 1 calc R . .
H42B H 0.4566 0.2345 0.5753 0.029 Uiso 1 1 calc R . .
C43 C 0.3719(8) 0.1236(13) 0.5390(3) 0.032(3) Uani 1 1 d U . .
H43A H 0.3624 0.0511 0.5566 0.038 Uiso 1 1 calc R . .
H43B H 0.3732 0.0823 0.5143 0.038 Uiso 1 1 calc R . .
C44 C 0.2953(7) 0.2220(15) 0.5367(3) 0.038(3) Uani 1 1 d U . .
H44A H 0.2943 0.2649 0.5608 0.057 Uiso 1 1 calc R . .
H44B H 0.2406 0.1734 0.5297 0.057 Uiso 1 1 calc R . .
H44C H 0.3021 0.2906 0.5180 0.057 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Pb1 S2 90.11(8) . . ?
S3 Pb1 S1 92.50(7) . . ?
S2 Pb1 S1 64.60(7) . . ?
S3 Pb1 S4 63.64(7) . . ?
S2 Pb1 S4 83.82(7) . . ?
S1 Pb1 S4 140.85(8) . . ?
C1 S1 Pb1 86.9(3) . . ?
C1 S2 Pb1 89.2(3) . . ?
C12 S3 Pb1 90.3(3) . . ?
C12 S4 Pb1 85.0(3) . . ?
C1 N1 C7 122.2(8) . . ?
C1 N1 C2 122.0(8) . . ?
C7 N1 C2 115.7(8) . . ?
C12 N2 C13 123.6(8) . . ?
C12 N2 C18 120.7(8) . . ?
C13 N2 C18 115.6(8) . . ?
N1 C1 S1 120.9(7) . . ?
N1 C1 S2 119.9(7) . . ?
S1 C1 S2 119.2(6) . . ?
N1 C2 C3 112.6(8) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 111.4(8) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 114.1(9) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C4 113.7(10) . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 111.7(8) . . ?
N1 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 113.3(8) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 115.1(9) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C9 112.5(10) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 S4 122.2(7) . . ?
N2 C12 S3 117.5(7) . . ?
S4 C12 S3 120.3(6) . . ?
N2 C13 C14 113.5(9) . . ?
N2 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 111.7(9) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 114.6(9) . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 113.1(9) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 114.5(8) . . ?
N2 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
N2 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C20 111.1(9) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 116.6(9) . . ?
C21 C20 H20A 108.1 . . ?
C19 C20 H20A 108.1 . . ?
C21 C20 H20B 108.1 . . ?
C19 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 C22 112.7(10) . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S7 Pb2 S6 90.71(8) . . ?
S7 Pb2 S5 84.26(8) . . ?
S6 Pb2 S5 65.44(7) . . ?
S7 Pb2 S8 64.82(8) . . ?
S6 Pb2 S8 83.83(8) . . ?
S5 Pb2 S8 136.19(8) . . ?
C23 S5 Pb2 85.0(3) . . ?
C23 S6 Pb2 88.6(3) . . ?
C34 S7 Pb2 91.5(4) . . ?
C34 S8 Pb2 84.5(4) . . ?
C23 N3 C29 124.8(8) . . ?
C23 N3 C24 120.4(8) . . ?
C29 N3 C24 114.7(8) . . ?
C34 N4 C35 122.7(9) . . ?
C34 N4 C40 120.8(9) . . ?
C35 N4 C40 116.4(8) . . ?
N3 C23 S5 121.4(7) . . ?
N3 C23 S6 117.6(7) . . ?
S5 C23 S6 120.9(6) . . ?
N3 C24 C25 112.9(8) . . ?
N3 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
N3 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 109.5(8) . . ?
C26 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C27 113.3(9) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 114.1(9) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 112.6(8) . . ?
N3 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N3 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 112.9(9) . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 114.7(10) . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 123.1(17) . . ?
C33 C32 C33B 67.1(17) . . ?
C31 C32 C33B 115.6(15) . . ?
C33 C32 H32A 106.6 . . ?
C31 C32 H32A 106.6 . . ?
C33B C32 H32A 132.9 . . ?
C33 C32 H32B 106.6 . . ?
C31 C32 H32B 106.6 . . ?
C33B C32 H32B 42.7 . . ?
H32A C32 H32B 106.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33B H33D 109.5 . . ?
C32 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N4 C34 S7 119.4(8) . . ?
N4 C34 S8 121.6(8) . . ?
S7 C34 S8 119.0(6) . . ?
N4 C35 C36 112.3(9) . . ?
N4 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
N4 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 111.5(9) . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C36 112.6(10) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 113.2(10) . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 112.6(9) . . ?
N4 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
N4 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 C40 111.2(9) . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 114.7(9) . . ?
C43 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 113.2(10) . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 S3 2.735(2) . ?
Pb1 S2 2.743(2) . ?
Pb1 S1 2.824(3) . ?
Pb1 S4 2.929(3) . ?
S1 C1 1.717(10) . ?
S2 C1 1.733(10) . ?
S3 C12 1.751(10) . ?
S4 C12 1.697(10) . ?
N1 C1 1.338(12) . ?
N1 C7 1.460(12) . ?
N1 C2 1.467(12) . ?
N2 C12 1.344(12) . ?
N2 C13 1.462(13) . ?
N2 C18 1.479(12) . ?
C2 C3 1.523(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.543(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.516(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.528(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.524(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.501(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.518(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.511(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.508(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.532(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.500(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.509(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.512(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Pb2 S7 2.673(3) . ?
Pb2 S6 2.690(3) . ?
Pb2 S5 2.832(3) . ?
Pb2 S8 2.884(3) . ?
S5 C23 1.692(10) . ?
S6 C23 1.742(10) . ?
S7 C34 1.728(11) . ?
S8 C34 1.734(11) . ?
N3 C23 1.337(12) . ?
N3 C29 1.471(12) . ?
N3 C24 1.483(12) . ?
N4 C34 1.314(13) . ?
N4 C35 1.450(13) . ?
N4 C40 1.473(13) . ?
C24 C25 1.536(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.508(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.506(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.523(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.521(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.27(3) . ?
C32 C33B 1.52(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C35 C36 1.531(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.529(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.528(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.514(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.537(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.520(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.518(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.533(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S3 Pb1 S1 C1 90.8(3) . . . . ?
S2 Pb1 S1 C1 1.9(3) . . . . ?
S4 Pb1 S1 C1 41.4(4) . . . . ?
S3 Pb1 S2 C1 -94.6(3) . . . . ?
S1 Pb1 S2 C1 -1.9(3) . . . . ?
S4 Pb1 S2 C1 -158.1(3) . . . . ?
S2 Pb1 S3 C12 -88.2(3) . . . . ?
S1 Pb1 S3 C12 -152.8(3) . . . . ?
S4 Pb1 S3 C12 -5.1(3) . . . . ?
S3 Pb1 S4 C12 5.3(3) . . . . ?
S2 Pb1 S4 C12 98.5(3) . . . . ?
S1 Pb1 S4 C12 63.2(4) . . . . ?
C7 N1 C1 S1 -179.7(7) . . . . ?
C2 N1 C1 S1 4.5(13) . . . . ?
C7 N1 C1 S2 -0.5(13) . . . . ?
C2 N1 C1 S2 -176.3(7) . . . . ?
Pb1 S1 C1 N1 176.1(8) . . . . ?
Pb1 S1 C1 S2 -3.1(6) . . . . ?
Pb1 S2 C1 N1 -176.0(8) . . . . ?
Pb1 S2 C1 S1 3.2(6) . . . . ?
C1 N1 C2 C3 -94.0(11) . . . . ?
C7 N1 C2 C3 89.9(10) . . . . ?
N1 C2 C3 C4 176.0(8) . . . . ?
C2 C3 C4 C5 176.0(9) . . . . ?
C3 C4 C5 C6 59.1(13) . . . . ?
C1 N1 C7 C8 -87.5(11) . . . . ?
C2 N1 C7 C8 88.5(10) . . . . ?
N1 C7 C8 C9 -174.6(8) . . . . ?
C7 C8 C9 C10 -52.3(12) . . . . ?
C8 C9 C10 C11 -172.3(9) . . . . ?
C13 N2 C12 S4 178.4(7) . . . . ?
C18 N2 C12 S4 -5.5(13) . . . . ?
C13 N2 C12 S3 -2.4(13) . . . . ?
C18 N2 C12 S3 173.7(7) . . . . ?
Pb1 S4 C12 N2 170.6(8) . . . . ?
Pb1 S4 C12 S3 -8.6(5) . . . . ?
Pb1 S3 C12 N2 -170.1(7) . . . . ?
Pb1 S3 C12 S4 9.2(6) . . . . ?
C12 N2 C13 C14 94.7(11) . . . . ?
C18 N2 C13 C14 -81.6(11) . . . . ?
N2 C13 C14 C15 -178.9(8) . . . . ?
C13 C14 C15 C16 -176.2(9) . . . . ?
C14 C15 C16 C17 -176.6(9) . . . . ?
C12 N2 C18 C19 89.8(11) . . . . ?
C13 N2 C18 C19 -93.8(10) . . . . ?
N2 C18 C19 C20 171.7(9) . . . . ?
C18 C19 C20 C21 171.4(10) . . . . ?
C19 C20 C21 C22 -177.0(10) . . . . ?
S7 Pb2 S5 C23 -92.7(3) . . . . ?
S6 Pb2 S5 C23 0.7(3) . . . . ?
S8 Pb2 S5 C23 -48.9(3) . . . . ?
S7 Pb2 S6 C23 82.6(3) . . . . ?
S5 Pb2 S6 C23 -0.7(3) . . . . ?
S8 Pb2 S6 C23 147.2(3) . . . . ?
S6 Pb2 S7 C34 85.0(4) . . . . ?
S5 Pb2 S7 C34 150.2(4) . . . . ?
S8 Pb2 S7 C34 2.1(3) . . . . ?
S7 Pb2 S8 C34 -2.1(3) . . . . ?
S6 Pb2 S8 C34 -95.8(4) . . . . ?
S5 Pb2 S8 C34 -51.6(4) . . . . ?
C29 N3 C23 S5 -175.9(7) . . . . ?
C24 N3 C23 S5 2.1(12) . . . . ?
C29 N3 C23 S6 7.0(13) . . . . ?
C24 N3 C23 S6 -175.0(6) . . . . ?
Pb2 S5 C23 N3 -178.1(8) . . . . ?
Pb2 S5 C23 S6 -1.2(5) . . . . ?
Pb2 S6 C23 N3 178.3(7) . . . . ?
Pb2 S6 C23 S5 1.3(6) . . . . ?
C23 N3 C24 C25 -81.7(11) . . . . ?
C29 N3 C24 C25 96.5(10) . . . . ?
N3 C24 C25 C26 169.6(8) . . . . ?
C24 C25 C26 C27 173.5(9) . . . . ?
C25 C26 C27 C28 56.3(12) . . . . ?
C23 N3 C29 C30 -99.2(11) . . . . ?
C24 N3 C29 C30 82.7(10) . . . . ?
N3 C29 C30 C31 176.9(9) . . . . ?
C29 C30 C31 C32 -70.3(14) . . . . ?
C30 C31 C32 C33 -72(2) . . . . ?
C30 C31 C32 C33B -150.4(16) . . . . ?
C35 N4 C34 S7 5.6(13) . . . . ?
C40 N4 C34 S7 -177.1(7) . . . . ?
C35 N4 C34 S8 -173.7(7) . . . . ?
C40 N4 C34 S8 3.6(13) . . . . ?
Pb2 S7 C34 N4 177.1(8) . . . . ?
Pb2 S7 C34 S8 -3.7(6) . . . . ?
Pb2 S8 C34 N4 -177.3(9) . . . . ?
Pb2 S8 C34 S7 3.4(6) . . . . ?
C34 N4 C35 C36 -89.7(12) . . . . ?
C40 N4 C35 C36 92.9(10) . . . . ?
N4 C35 C36 C37 177.5(9) . . . . ?
C35 C36 C37 C38 -170.8(10) . . . . ?
C36 C37 C38 C39 77.2(13) . . . . ?
C34 N4 C40 C41 -91.8(12) . . . . ?
C35 N4 C40 C41 85.6(11) . . . . ?
N4 C40 C41 C42 176.6(9) . . . . ?
C40 C41 C42 C43 -73.9(13) . . . . ?
C41 C42 C43 C44 -66.1(13) . . . . ?
